N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C44H44F5N11O7 — CID 138727371

IUPACN-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCN(C[C@H]1CN(CCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(F)F)n2)cc1
InChIInChI=1S/C44H44F5N11O7/c1-56(20-29-21-58(16-17-66-29)15-3-4-25-5-10-32-34(18-25)57(2)43(65)60(32)33-11-12-36(61)54-40(33)63)42(64)26-6-8-28(9-7-26)59-22-30(37(55-59)38(45)46)52-39(62)31-23-67-41(53-31)27-13-14-50-35(19-27)51-24-44(47,48)49/h5-10,13-14,18-19,22-23,29,33,38H,3-4,11-12,15-17,20-21,24H2,1-2H3,(H,50,51)(H,52,62)(H,54,61,63)/t29-,33?/m0/s1
InChIKeyKTVYXPDYTGQTHU-WXTKOERCSA-N
MW933.90 g/mol
LogP5.12
Rot. Bonds15

About N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138727371) has the molecular formula C44H44F5N11O7 and a molecular weight of 933.90 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID138727371
Molecular FormulaC44H44F5N11O7
Molecular Weight933.90 g/mol
Exact Mass933.33
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCN(C[C@H]1CN(CCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(F)F)n2)cc1
InChIInChI=1S/C44H44F5N11O7/c1-56(20-29-21-58(16-17-66-29)15-3-4-25-5-10-32-34(18-25)57(2)43(65)60(32)33-11-12-36(61)54-40(33)63)42(64)26-6-8-28(9-7-26)59-22-30(37(55-59)38(45)46)52-39(62)31-23-67-41(53-31)27-13-14-50-35(19-27)51-24-44(47,48)49/h5-10,13-14,18-19,22-23,29,33,38H,3-4,11-12,15-17,20-21,24H2,1-2H3,(H,50,51)(H,52,62)(H,54,61,63)/t29-,33?/m0/s1
InChIKeyKTVYXPDYTGQTHU-WXTKOERCSA-N
XLogP5.12
TPSA203.75 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.90
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138727371) is N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is CN(C[C@H]1CN(CCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(F)F)n2)cc1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is KTVYXPDYTGQTHU-WXTKOERCSA-N. The full InChI is InChI=1S/C44H44F5N11O7/c1-56(20-29-21-58(16-17-66-29)15-3-4-25-5-10-32-34(18-25)57(2)43(65)60(32)33-11-12-36(61)54-40(33)63)42(64)26-6-8-28(9-7-26)59-22-30(37(55-59)38(45)46)52-39(62)31-23-67-41(53-31)27-13-14-50-35(19-27)51-24-44(47,48)49/h5-10,13-14,18-19,22-23,29,33,38H,3-4,11-12,15-17,20-21,24H2,1-2H3,(H,50,51)(H,52,62)(H,54,61,63)/t29-,33?/m0/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 933.90 g/mol, XLogP of 5.12, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138727371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).